Compound Detail
CHEMBL2069057
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C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CNN=C(N)N)CC[C@]12O.Cl
Basic Information
| ChEMBL ID | CHEMBL2069057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDRKVCGTRNFXAP-WJKDTWFOSA-N |
| Parent Compound | CHEMBL2068934 |
| Active Moiety | CHEMBL2068934 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
378.6
MW (Da)
1.90
ALogP
4
HBA
5
HBD
116.9
PSA (Ų)
0.29
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.1
IC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase subunit alpha-1 CHEMBL4838 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Cavia porcellus CHEMBL369 | EC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase subunit alpha-1 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of Na+/K+ ATPase from dog kidney | 9341924 |
| Cavia porcellus | EC50 | = | 8000.0 | nM | 5.1 | In vitro inotropic activity was determined by the affects of contractile force o... | 9341924 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9341924 | 10.1021/jm970312l | Cavia porcellus | 3 |
| 9341924 | 10.1021/jm970312l | Sodium/potassium-transporting ATPase subunit alpha-1 | 1 |
| 9341924 | 10.1021/jm970312l | Unchecked | 1 |
| 9341924 | 10.1021/jm970312l | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine